Mrv0541 05061305002D          

 37 42  0  0  0  0            999 V2000
    7.4438    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
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 15  6  1  0  0  0  0
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 18 12  1  0  0  0  0
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 26  8  1  0  0  0  0
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 27  9  1  0  0  0  0
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 36 20  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024141

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3

> <INCHI_KEY>
DMAZCUJZFYKTRY-UHFFFAOYSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.6118

> <EXACT_MASS>
520.267232878

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.940512598019815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7018875293333329

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.799927704223862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.122805555692773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.201006701285194

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
129.88749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Withaperuvin D

> <CAS>
87749-17-5

$$$$